Molecule card · MolClass #16274

1972335

1972335: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16274
InChIKey: LBVXQPDEZDFXQZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3CC(n4nc(C(=O)NCCCn2ccnc2)c(c4(N3))Cl)C(F)(F)F
Standard InChI: InChI=1S/C22H24ClF3N6O3/c1-34-15-5-4-13(10-16(15)35-2)14-11-17(22(24,25)26)32-20(29-14)18(23)19(30-32)21(33)28-6-3-8-31-9-7-27-12-31/h4-5,7,9-10,12,14,17,29H,3,6,8,11H2,1-2H3,(H,28,33)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]c2nn3c(c2)NC(c4ccccc4)CC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.913 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.806; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1972335